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ZnNiP

Alexandria ALEX

Alex-ID: agm002123792 · Space group: Cc (#9)

Basic Information

Formula
ZnNiP
Alex-ID
agm002123792
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
169.78
ų
Cell a
5.8657
Å
Cell b
5.8653
Å
Cell c
5.8044
Å
α angle
90.00
°
β angle
121.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNiP
Zn
4.00 · 33.3%
Ni
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.2162
eV/atom
Corrected total energy
-52.4819
eV
Raw total energy
-52.4819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
5.5519
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_623_spg74

Decomposition

Zn11Ni2 Zn3P2 Ni2P

Computed at

2021-11-12 23:30:23.671427

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002123792).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002123792
data_agm002123792
_cell_length_a     5.86566
_cell_length_b     5.86532
_cell_length_c     5.80444
_cell_angle_alpha  90.00000
_cell_angle_beta   121.76914
_cell_angle_gamma  90.00000
_cell_volume       169.77644
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.48440 0.35569 0.31662 1.00000
  Zn2 Zn 0.98440 0.64431 0.81662 1.00000
  Zn3 Zn 0.48440 0.85569 0.81662 1.00000
  Zn4 Zn 0.98440 0.14431 0.31662 1.00000
  Ni1 Ni 0.18416 0.02750 0.02562 1.00000
  Ni2 Ni 0.68416 0.97250 0.52562 1.00000
  Ni3 Ni 0.18416 0.52750 0.52562 1.00000
  Ni4 Ni 0.68416 0.47250 0.02562 1.00000
  P1 P 0.83266 0.75585 0.32173 1.00000
  P2 P 0.33266 0.24415 0.82173 1.00000
  P3 P 0.83266 0.25585 0.82173 1.00000
  P4 P 0.33266 0.74415 0.32173 1.00000
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